methyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate

C19H22O4S — CID 150881201

IUPACmethyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate
SMILESCOC(=O)COCC(O)C(Sc1ccccc1C)c1ccccc1
InChIInChI=1S/C19H22O4S/c1-14-8-6-7-11-17(14)24-19(15-9-4-3-5-10-15)16(20)12-23-13-18(21)22-2/h3-11,16,19-20H,12-13H2,1-2H3
InChIKeyKWAYNBLCSRZIKF-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.38
Rot. Bonds8

About methyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate

methyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate (PubChem CID 150881201) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is methyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate
PubChem CID150881201
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Namemethyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate
SMILESCOC(=O)COCC(O)C(Sc1ccccc1C)c1ccccc1
InChIInChI=1S/C19H22O4S/c1-14-8-6-7-11-17(14)24-19(15-9-4-3-5-10-15)16(20)12-23-13-18(21)22-2/h3-11,16,19-20H,12-13H2,1-2H3
InChIKeyKWAYNBLCSRZIKF-UHFFFAOYSA-N
XLogP3.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate?
The IUPAC name of methyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate (CID 150881201) is methyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate.
What is the SMILES notation for methyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate?
The canonical SMILES for methyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate is COC(=O)COCC(O)C(Sc1ccccc1C)c1ccccc1.
What is the InChIKey of methyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate?
The InChIKey is KWAYNBLCSRZIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S/c1-14-8-6-7-11-17(14)24-19(15-9-4-3-5-10-15)16(20)12-23-13-18(21)22-2/h3-11,16,19-20H,12-13H2,1-2H3.
What are the key properties of methyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate?
methyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate has a molecular weight of 346.45 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate is sourced from PubChem (CID 150881201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).